HJ8

(2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid

Created:	2018-12-07
Last modified:	2019-04-17

Find Related PDB Entry
1 entries where HJ8 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	1
Bond Count	26
Aromatic Bond Count	5

2D diagram of HJ8

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
Formula	C₇ H₁₂ N₄ O₃
Molecular Weight	200.195
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCn1nnc(O)c1C[CH](N)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	CCn1c(c(nn1)O)CC(C(=O)O)N
Canonical SMILES	CACTVS	3.385	CCn1nnc(O)c1C[C@H](N)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCn1c(c(nn1)O)C[C@@H](C(=O)O)N
InChI	InChI	1.03	InChI=1S/C7H12N4O3/c1-2-11-5(6(12)9-10-11)3-4(8)7(13)14/h4,12H,2-3,8H2,1H3,(H,13,14)/t4-/m0/s1
InChIKey	InChI	1.03	ROBLGUMDXHEHOO-BYPYZUCNSA-N

Related Resource References

Resource Name	Reference
PubChem	137796784

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.